MMsINC Database Search


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MMsINC code: MMs02335322

Type: Ionized
Formula: C₁₂H₁₀NO₅S-

SMILES:

S(=O)(=O)([O-])c1c2c(c(NC(=O)C)cc1)c(O)ccc2

InChI:

InChI=1/C12H11NO5S/c1-7(14)13-9-5-6-11(19(16,17)18)8-3-2-4-10(15)12(8)9/h2-6,15H,1H3,(H,13,14)(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7686 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -3.23185	SlogP: 1.4079	Reactive groups: 0

Topological Properties
Globularity: 0.0199965	Sterimol/B1: 3.04887	Sterimol/B2: 3.04918	Sterimol/B3: 4.61217
Sterimol/B4: 5.76027	Sterimol/L: 12.884

Surface and Volume Properties
Accessible surface: 441.544	Positive charged surface: 196.785	Negative charged surface: 235.569	Volume: 231.125
Hydrophobic surface: 261.401	Hydrophilic surface: 180.143

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02335321
NCID-ZINC01706913